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Extend elastic properties to MLPs, and include elastic property analysis #2693

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Summary of Changes

This PR extends elasticity support and addresses a few quality-of-life issues for running elastic workflows:

  • Add elastic property support to the MLP recipes
  • Add an ElasticSchema to include context on the deformations (needed for final elastic property fitting)
  • Add a pre-relax option to the elastic property workflow
  • Calculate the ElasticityDoc alongside the others results

Requirements

Note: If you are an external contributor, you will see a comment from @buildbot-princeton. This is solely for the maintainers.

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@Andrew-S-Rosen Andrew-S-Rosen left a comment

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Thanks, @zulissimeta! This largely looks sensible to me. I have a few suggestions and requests in my review comments, mostly about user-facing choices and documentation.

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codecov bot commented Mar 11, 2025

Codecov Report

Attention: Patch coverage is 95.12195% with 2 lines in your changes missing coverage. Please review.

Project coverage is 97.40%. Comparing base (01c7d83) to head (6e47e76).

Files with missing lines Patch % Lines
src/quacc/recipes/emt/elastic.py 83.33% 1 Missing ⚠️
src/quacc/recipes/mlp/elastic.py 93.75% 1 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##             main    #2693      +/-   ##
==========================================
- Coverage   97.48%   97.40%   -0.09%     
==========================================
  Files          90       91       +1     
  Lines        3860     3892      +32     
==========================================
+ Hits         3763     3791      +28     
- Misses         97      101       +4     

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2 participants